#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/00/2220083.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2220083
loop_
_publ_author_name
'An, Zhe'
'Niu, Xian-Chun'
_publ_section_title
;
 Bis(μ-biphenyl-2,2'-dicarboxylato)bis[(2,2'-bipyridine)cobalt(II)]
;
_journal_coeditor_code           BI2316
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1556
_journal_paper_doi               10.1107/S1600536808037288
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co2 (C14 H8 O4)2 (C10 H8 N2)2]'
_chemical_formula_moiety         'C48 H32 Co2 N4 O8'
_chemical_formula_sum            'C48 H32 Co2 N4 O8'
_chemical_formula_weight         910.64
_chemical_name_systematic
;
Bis(μ-biphenyl-2,2'-dicarboxylato)bis[(2,2'-bipyridine)cobalt(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.90(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.236(2)
_cell_length_b                   13.198(2)
_cell_length_c                   13.393(2)
_cell_measurement_reflns_used    3408
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.14
_cell_volume                     1936.0(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10081
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.049P)²+0.1211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                2591
_reflns_number_total             3408
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bi2316.cif
_cod_data_source_block           I
_cod_original_cell_volume        1936.1(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2220083
_cod_database_fobs_code          2220083
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Co Co1 0.69884(3) 0.33942(2) 0.55976(3) 0.0362(8) Uani d . 1
C C1 0.4768(3) 0.3112(2) 0.5772(2) 0.0376(7) Uani d . 1
C C2 0.3402(2) 0.30053(19) 0.5493(2) 0.0340(6) Uani d . 1
C C3 0.2858(3) 0.2453(2) 0.4630(2) 0.0432(7) Uani d . 1
H H3 0.3352 0.2114 0.4268 0.052 Uiso calc R 1
C C4 0.1603(3) 0.2389(2) 0.4292(2) 0.0479(8) Uani d . 1
H H4 0.1263 0.2007 0.3715 0.057 Uiso calc R 1
C C5 0.0866(3) 0.2894(2) 0.4814(2) 0.0466(8) Uani d . 1
H H5 0.0021 0.2864 0.4591 0.056 Uiso calc R 1
C C6 0.1389(3) 0.3447(2) 0.5672(2) 0.0420(7) Uani d . 1
H H6 0.0882 0.3789 0.6021 0.050 Uiso calc R 1
C C7 0.2648(2) 0.35125(19) 0.6036(2) 0.0341(6) Uani d . 1
C C8 0.7126(2) 0.4230(2) 0.3940(2) 0.0368(7) Uani d . 1
C C9 0.6933(2) 0.4851(2) 0.2986(2) 0.0344(6) Uani d . 1
C C10 0.6914(2) 0.5897(2) 0.2997(2) 0.0331(6) Uani d . 1
C C11 0.6643(3) 0.6406(2) 0.2068(2) 0.0427(7) Uani d . 1
H H11 0.6649 0.7111 0.2066 0.051 Uiso calc R 1
C C12 0.6363(3) 0.5892(2) 0.1142(2) 0.0483(8) Uani d . 1
H H12 0.6156 0.6251 0.0530 0.058 Uiso calc R 1
C C13 0.6393(3) 0.4859(2) 0.1133(2) 0.0477(8) Uani d . 1
H H13 0.6215 0.4506 0.0516 0.057 Uiso calc R 1
C C14 0.6691(3) 0.4344(2) 0.2050(2) 0.0417(7) Uani d . 1
H H14 0.6732 0.3641 0.2044 0.050 Uiso calc R 1
C C15 0.8778(3) 0.4946(2) 0.6591(2) 0.0466(8) Uani d . 1
H H15 0.8341 0.5399 0.6116 0.056 Uiso calc R 1
C C16 0.9763(3) 0.5291(3) 0.7318(3) 0.0563(9) Uani d . 1
H H16 0.9998 0.5967 0.7320 0.068 Uiso calc R 1
C C17 1.0395(3) 0.4634(3) 0.8038(3) 0.0573(9) Uani d . 1
H H17 1.1048 0.4862 0.8543 0.069 Uiso calc R 1
C C18 1.0053(3) 0.3639(3) 0.8004(2) 0.0515(8) Uani d . 1
H H18 1.0474 0.3180 0.8481 0.062 Uiso calc R 1
C C19 0.9069(2) 0.3323(2) 0.7249(2) 0.0395(7) Uani d . 1
C C20 0.8635(2) 0.2279(2) 0.7100(2) 0.0384(7) Uani d . 1
C C21 0.9169(3) 0.1475(3) 0.7677(3) 0.0558(9) Uani d . 1
H H21 0.9813 0.1576 0.8238 0.067 Uiso calc R 1
C C22 0.8741(3) 0.0524(3) 0.7416(3) 0.0638(10) Uani d . 1
H H22 0.9100 -0.0032 0.7792 0.077 Uiso calc R 1
C C23 0.7776(3) 0.0393(2) 0.6593(3) 0.0611(10) Uani d . 1
H H23 0.7492 -0.0255 0.6396 0.073 Uiso calc R 1
C C24 0.7238(3) 0.1219(2) 0.6068(3) 0.0512(8) Uani d . 1
H H24 0.6560 0.1132 0.5531 0.061 Uiso calc R 1
N N1 0.8438(2) 0.39788(17) 0.65536(17) 0.0389(6) Uani d . 1
N N2 0.7664(2) 0.21450(17) 0.63096(18) 0.0400(6) Uani d . 1
O O1 0.53335(17) 0.28601(15) 0.50773(15) 0.0449(5) Uani d . 1
O O2 0.53139(18) 0.34378(16) 0.66074(17) 0.0561(6) Uani d . 1
O O3 0.7602(2) 0.33887(15) 0.39642(18) 0.0615(7) Uani d . 1
O O4 0.67220(18) 0.45631(14) 0.46882(15) 0.0419(5) Uani d . 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
O4 Co1 O1 . 93.51(8)
O4 Co1 N2 . 162.73(9)
O1 Co1 N2 . 95.93(9)
O4 Co1 N1 . 94.86(9)
O1 Co1 N1 . 160.30(9)
N2 Co1 N1 . 80.88(9)
O4 Co1 C8 . 29.68(8)
O1 Co1 C8 . 94.82(9)
N2 Co1 C8 . 134.56(9)
N1 Co1 C8 . 101.27(9)
O2 C1 O1 . 121.7(3)
O2 C1 C2 . 122.2(3)
O1 C1 C2 . 116.1(2)
C3 C2 C7 . 118.5(2)
C3 C2 C1 . 119.5(3)
C7 C2 C1 . 121.9(2)
C4 C3 C2 . 122.2(3)
C4 C3 H3 . 118.9
C2 C3 H3 . 118.9
C5 C4 C3 . 119.4(3)
C5 C4 H4 . 120.3
C3 C4 H4 . 120.3
C4 C5 C6 . 119.3(3)
C4 C5 H5 . 120.3
C6 C5 H5 . 120.3
C5 C6 C7 . 122.4(3)
C5 C6 H6 . 118.8
C7 C6 H6 . 118.8
C6 C7 C2 . 118.2(3)
C6 C7 C10 3_666 116.6(3)
C2 C7 C10 3_666 125.2(2)
O3 C8 O4 . 121.5(3)
O3 C8 C9 . 119.8(3)
O4 C8 C9 . 118.5(2)
O3 C8 Co1 . 72.13(17)
O4 C8 Co1 . 49.52(13)
C9 C8 Co1 . 166.2(2)
C10 C9 C14 . 119.3(3)
C10 C9 C8 . 122.7(3)
C14 C9 C8 . 117.9(2)
C9 C10 C11 . 118.4(3)
C9 C10 C7 3_666 121.8(2)
C11 C10 C7 3_666 119.2(2)
C12 C11 C10 . 121.7(3)
C12 C11 H11 . 119.1
C10 C11 H11 . 119.1
C13 C12 C11 . 119.7(3)
C13 C12 H12 . 120.1
C11 C12 H12 . 120.1
C12 C13 C14 . 119.1(3)
C12 C13 H13 . 120.5
C14 C13 H13 . 120.5
C13 C14 C9 . 121.7(3)
C13 C14 H14 . 119.2
C9 C14 H14 . 119.2
N1 C15 C16 . 121.5(3)
N1 C15 H15 . 119.2
C16 C15 H15 . 119.2
C17 C16 C15 . 119.7(3)
C17 C16 H16 . 120.1
C15 C16 H16 . 120.1
C18 C17 C16 . 119.1(3)
C18 C17 H17 . 120.5
C16 C17 H17 . 120.5
C17 C18 C19 . 119.1(3)
C17 C18 H18 . 120.4
C19 C18 H18 . 120.4
N1 C19 C18 . 121.4(3)
N1 C19 C20 . 113.7(2)
C18 C19 C20 . 124.8(3)
N2 C20 C21 . 121.1(3)
N2 C20 C19 . 114.6(2)
C21 C20 C19 . 124.3(3)
C22 C21 C20 . 119.0(3)
C22 C21 H21 . 120.5
C20 C21 H21 . 120.5
C21 C22 C23 . 119.5(3)
C21 C22 H22 . 120.2
C23 C22 H22 . 120.2
C24 C23 C22 . 119.5(3)
C24 C23 H23 . 120.2
C22 C23 H23 . 120.2
N2 C24 C23 . 121.1(3)
N2 C24 H24 . 119.5
C23 C24 H24 . 119.5
C15 N1 C19 . 119.1(3)
C15 N1 Co1 . 125.7(2)
C19 N1 Co1 . 115.06(19)
C24 N2 C20 . 119.7(3)
C24 N2 Co1 . 125.0(2)
C20 N2 Co1 . 115.23(18)
C1 O1 Co1 . 103.46(17)
C8 O4 Co1 . 100.80(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Co1 O4 . 1.9469(18)
Co1 O1 . 1.9651(19)
Co1 N2 . 1.970(2)
Co1 N1 . 1.989(2)
Co1 C8 . 2.514(3)
C1 O2 . 1.228(3)
C1 O1 . 1.281(3)
C1 C2 . 1.503(4)
C2 C3 . 1.388(4)
C2 C7 . 1.404(4)
C3 C4 . 1.384(4)
C3 H3 . 0.930
C4 C5 . 1.370(4)
C4 H4 . 0.930
C5 C6 . 1.378(4)
C5 H5 . 0.930
C6 C7 . 1.392(4)
C6 H6 . 0.930
C7 C10 3_666 1.497(4)
C8 O3 . 1.230(3)
C8 O4 . 1.267(3)
C8 C9 . 1.493(4)
C9 C10 . 1.380(4)
C9 C14 . 1.393(4)
C10 C11 . 1.387(4)
C10 C7 3_666 1.497(4)
C11 C12 . 1.386(4)
C11 H11 . 0.930
C12 C13 . 1.365(4)
C12 H12 . 0.930
C13 C14 . 1.377(4)
C13 H13 . 0.930
C14 H14 . 0.930
C15 N1 . 1.330(4)
C15 C16 . 1.378(4)
C15 H15 . 0.930
C16 C17 . 1.372(4)
C16 H16 . 0.930
C17 C18 . 1.366(4)
C17 H17 . 0.930
C18 C19 . 1.385(4)
C18 H18 . 0.930
C19 N1 . 1.351(3)
C19 C20 . 1.461(4)
C20 N2 . 1.351(3)
C20 C21 . 1.370(4)
C21 C22 . 1.360(5)
C21 H21 . 0.930
C22 C23 . 1.373(5)
C22 H22 . 0.930
C23 C24 . 1.364(4)
C23 H23 . 0.930
C24 N2 . 1.326(4)
C24 H24 . 0.930
